[DFTB-Plus-User] AIX SYSTEM and Fermi Energy

[Balint Aradi]

Dear Yao Donglai,

YAO DONGLAI wrote:
> DEAR SIR,
> AIX:
> 	Last time my installation of dftb+ on aix system failed, after that I ask my system adamin, they said the lapack and blas works properly. I also install the atlas by myself, then compile the dftb+, but failed again. the error is the same as last time.

  Sorry, it's difficult to give you any further advises on how to link
LAPACK/BLAS on AIX without having access to such a machine. The error
message you sent me indicates that the naming convention of your
compiler differs from the one, which was used to compile LAPACK/BLAS.
This is very probably not a DFTB+ problem, you should really ask you
system administrator for help.

> 	
> Fermi Energy,
> 	I don't know how do you define the fermi energy, When I calculate SiNW, the band structure is exported from the band.out, then I found the fermi energy in the detailed.out. Then I plot the bandstructure, I found some time the bandgap is above the fermi energy, some time it is below the bandgap. I don't know whether my calculation are correct or not. Could you tell me how do you define the fermi energy in the detailed.out? Thanks so much.

 The Fermi energy is determined as the energy level, you have to put
into the Fermi-Dirac statistic, in order to get obtain occupations in
your system, which delivers the proper number of electrons. If you have
a system with a big band gap, due to numeric issues the position of the
Fermi level can be vary inside the band gap, and is not necesserily in
the middle, as it should be theoretically.

  Best regards,

    Bálint


Ps. Please subscribe to the DFTB+-User list and send your question
there. Direct mails to me won't be probably answered in the near future
any more.

-- 
========================================================================
Bálint ARADI, Ph.D.
Bremen Center for Computational Materials Science, University of Bremen
Room 3.10, Building TAB (A), Am Fallturm 1, 28359 Bremen, Germany
Tel.: +49 421 218 7421, Fax: +49 421 218 4764
Web: http://www.bccms.uni-bremen.de/de/mitarbeiter/b_aradi/
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